2-phenoxyethyl undecanoate

C19H30O3 — CID 54508523

IUPAC2-phenoxyethyl undecanoate
SMILESCCCCCCCCCCC(=O)OCCOc1ccccc1
InChIInChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-12-15-19(20)22-17-16-21-18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3
InChIKeyYHLMXXACBOHIQC-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.14
Rot. Bonds13

About 2-phenoxyethyl undecanoate

2-phenoxyethyl undecanoate (PubChem CID 54508523) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-phenoxyethyl undecanoate.

Molecular Properties

Compound Name2-phenoxyethyl undecanoate
PubChem CID54508523
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name2-phenoxyethyl undecanoate
SMILESCCCCCCCCCCC(=O)OCCOc1ccccc1
InChIInChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-12-15-19(20)22-17-16-21-18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3
InChIKeyYHLMXXACBOHIQC-UHFFFAOYSA-N
XLogP5.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl pentadecanoate
CID 21424175
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
1-phenoxytridecan-3-one
CID 63411817
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl undecanoate?
The IUPAC name of 2-phenoxyethyl undecanoate (CID 54508523) is 2-phenoxyethyl undecanoate.
What is the SMILES notation for 2-phenoxyethyl undecanoate?
The canonical SMILES for 2-phenoxyethyl undecanoate is CCCCCCCCCCC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl undecanoate?
The InChIKey is YHLMXXACBOHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-12-15-19(20)22-17-16-21-18-13-10-9-11-14-18/h9-11,13-14H,2-8,12,15-17H2,1H3.
What are the key properties of 2-phenoxyethyl undecanoate?
2-phenoxyethyl undecanoate has a molecular weight of 306.45 g/mol, XLogP of 5.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl undecanoate is sourced from PubChem (CID 54508523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).